1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate

C24H33NO6 — CID 14449877

IUPAC1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate
SMILESCCOC(=O)[C@H]1/C(=C\c2ccccc2)C[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO6/c1-8-29-21(27)19-17(14-16-12-10-9-11-13-16)15-18(20(26)30-23(2,3)4)25(19)22(28)31-24(5,6)7/h9-14,18-19H,8,15H2,1-7H3/b17-14-/t18-,19+/m0/s1
InChIKeyHTFSPOFGPSYVFQ-PVHGLEGKSA-N
MW431.53 g/mol
LogP4.35
Rot. Bonds4

About 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate

1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate (PubChem CID 14449877) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate
PubChem CID14449877
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Name1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate
SMILESCCOC(=O)[C@H]1/C(=C\c2ccccc2)C[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33NO6/c1-8-29-21(27)19-17(14-16-12-10-9-11-13-16)15-18(20(26)30-23(2,3)4)25(19)22(28)31-24(5,6)7/h9-14,18-19H,8,15H2,1-7H3/b17-14-/t18-,19+/m0/s1
InChIKeyHTFSPOFGPSYVFQ-PVHGLEGKSA-N
XLogP4.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate?
The IUPAC name of 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate (CID 14449877) is 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate?
The canonical SMILES for 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate is CCOC(=O)[C@H]1/C(=C\c2ccccc2)C[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate?
The InChIKey is HTFSPOFGPSYVFQ-PVHGLEGKSA-N. The full InChI is InChI=1S/C24H33NO6/c1-8-29-21(27)19-17(14-16-12-10-9-11-13-16)15-18(20(26)30-23(2,3)4)25(19)22(28)31-24(5,6)7/h9-14,18-19H,8,15H2,1-7H3/b17-14-/t18-,19+/m0/s1.
What are the key properties of 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate?
1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate is sourced from PubChem (CID 14449877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).